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Atomic dynamics of stress-induced lattice misalignment structures in a KDP subsurface

Authors :
Hezhu Shao
Jun Zhuang
Ying Hu
Jiamin Xiao
Min Xu
Zhen Zhu
Linlin Zhao
Source :
RSC Advances. 10:23944-23952
Publication Year :
2020
Publisher :
Royal Society of Chemistry (RSC), 2020.

Abstract

We present an ab initio molecular dynamics study of the thermal stability and dynamics behaviors of lattice misalignment structures (LMSs) in the subsurface layers of KH2PO4 (KDP) crystals. The dehydration process at the atomic scale is observed in the LMS system, which is the same as that in a perfect KDP crystal. However, the paths entering the dehydration process are various. The interesting result is that compared with a perfect KDP crystal, many new paths appear in the LMS system, and even in the same paths, the dehydration is more likely to happen in the LMS system. This leads to a dramatic increase in the dehydration numbers in the LMS system, for which the reasons are given in terms of structural deformation and/or uneven distribution of protons. The results elucidate the underlying atomic mechanism of the effect of LMS defects on the thermal stability of KDP material.

Details

ISSN :
20462069
Volume :
10
Database :
OpenAIRE
Journal :
RSC Advances
Accession number :
edsair.doi.dedup.....f1b4b592db4bc2ea7c833f8a9c395651
Full Text :
https://doi.org/10.1039/d0ra01291b